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SID858521
ID: ALA1405797
Chembl Id: CHEMBL1405797
PubChem CID: 2789307
Max Phase: Preclinical
Molecular Formula: C13H12ClN3O
Molecular Weight: 225.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cl.c1coc(CNc2ncnc3ccccc23)c1
Standard InChI: InChI=1S/C13H11N3O.ClH/c1-2-6-12-11(5-1)13(16-9-15-12)14-8-10-4-3-7-17-10;/h1-7,9H,8H2,(H,14,15,16);1H
Standard InChI Key: GZHXEOGSBOAFGK-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 225.25 | Molecular Weight (Monoisotopic): 225.0902 | AlogP: 2.83 | #Rotatable Bonds: 3 |
Polar Surface Area: 50.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 4.81 | CX LogP: 2.28 | CX LogD: 2.28 |
Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -1.61 |
References
1. PubChem BioAssay data set, |
2. Maková B,Mik V,Lišková B,Gonzalez G,Vítek D,Medvedíková M,Monfort B,Ručilová V,Kadlecová A,Khirsariya P,Gándara Barreiro Z,Havlíček L,Zatloukal M,Soural M,Paruch K,D'Autréaux B,Hajdúch M,Strnad M,Voller J. (2021) Cytoprotective activities of kinetin purine isosteres., 33 [PMID:33497938] [10.1016/j.bmc.2021.115993] |